BioLiP

PDB

BioLiP

PDB CCD ID:

W63

Number of entries in BioLiP:

Chemical formula:

C11 H14 Cl N O2 S

InChI:

InChI=1S/C11H14ClNO2S/c1-8(16-6-5-14)11(15)13-10-4-2-3-9(12)7-10/h2-4,7-8,14H,5-6H2,1H3,(H,13,15)/t8-/m0/s1

InChIKey:

UXGQSNBNMMTFDK-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](SCCO)C(=O)Nc1cccc(Cl)c1
ACDLabs 12.01	Clc1cc(NC(=O)C(C)SCCO)ccc1
CACTVS 3.385	C[C@H](SCCO)C(=O)Nc1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)Nc1cccc(c1)Cl)SCCO
OpenEye OEToolkits 2.0.7	CC(C(=O)Nc1cccc(c1)Cl)SCCO

Name:

(2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide

ZINC:

ZINC000007198471

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).